1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide

C25H28N4O2 — CID 140544630

IUPAC1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc2c(N3CCC[C@@H](CC4(C(N)=O)CC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O2/c1-16-8-9-18-20(13-16)27-22(19-6-2-3-7-21(19)30)28-23(18)29-12-4-5-17(15-29)14-25(10-11-25)24(26)31/h2-3,6-9,13,17,30H,4-5,10-12,14-15H2,1H3,(H2,26,31)/t17-/m0/s1
InChIKeyYRRPLXMMFFEGRP-KRWDZBQOSA-N
MW416.53 g/mol
LogP4.18
Rot. Bonds5

About 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide

1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 140544630) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
PubChem CID140544630
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc2c(N3CCC[C@@H](CC4(C(N)=O)CC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O2/c1-16-8-9-18-20(13-16)27-22(19-6-2-3-7-21(19)30)28-23(18)29-12-4-5-17(15-29)14-25(10-11-25)24(26)31/h2-3,6-9,13,17,30H,4-5,10-12,14-15H2,1H3,(H2,26,31)/t17-/m0/s1
InChIKeyYRRPLXMMFFEGRP-KRWDZBQOSA-N
XLogP4.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide (CID 140544630) is 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide is Cc1ccc2c(N3CCC[C@@H](CC4(C(N)=O)CC4)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is YRRPLXMMFFEGRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-8-9-18-20(13-16)27-22(19-6-2-3-7-21(19)30)28-23(18)29-12-4-5-17(15-29)14-25(10-11-25)24(26)31/h2-3,6-9,13,17,30H,4-5,10-12,14-15H2,1H3,(H2,26,31)/t17-/m0/s1.
What are the key properties of 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide?
1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140544630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).